N-[(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexyl]-4-(1,3-oxazol-5-yl)benzamide;cis-(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexan-1-amine;4-(1,3-oxazol-5-yl)benzoic acid;hydrochloride

C52H77ClN6O5 — CID 160559334

IUPACN-[(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexyl]-4-(1,3-oxazol-5-yl)benzamide;cis-(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexan-1-amine;4-(1,3-oxazol-5-yl)benzoic acid;hydrochloride
SMILESCCCCC1CCCN(C[C@@H]2CCCC[C@H]2N)C1.CCCCC1CCCN(C[C@@H]2CCCC[C@H]2NC(=O)c2ccc(-c3cnco3)cc2)C1.Cl.O=C(O)c1ccc(-c2cnco2)cc1
InChIInChI=1S/C26H37N3O2.C16H32N2.C10H7NO3.ClH/c1-2-3-7-20-8-6-15-29(17-20)18-23-9-4-5-10-24(23)28-26(30)22-13-11-21(12-14-22)25-16-27-19-31-25;1-2-3-7-14-8-6-11-18(12-14)13-15-9-4-5-10-16(15)17;12-10(13)8-3-1-7(2-4-8)9-5-11-6-14-9;/h11-14,16,19-20,23-24H,2-10,15,17-18H2,1H3,(H,28,30);14-16H,2-13,17H2,1H3;1-6H,(H,12,13);1H/t20?,23-,24+;14?,15-,16+;;/m00../s1
InChIKeyAVOZRURZFPBKPD-DVRJOFSCSA-N
MW901.68 g/mol
LogP11.40
Rot. Bonds15

About N-[(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexyl]-4-(1,3-oxazol-5-yl)benzamide;cis-(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexan-1-amine;4-(1,3-oxazol-5-yl)benzoic acid;hydrochloride

N-[(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexyl]-4-(1,3-oxazol-5-yl)benzamide;cis-(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexan-1-amine;4-(1,3-oxazol-5-yl)benzoic acid;hydrochloride (PubChem CID 160559334) has the molecular formula C52H77ClN6O5 and a molecular weight of 901.68 g/mol. Its IUPAC name is N-[(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexyl]-4-(1,3-oxazol-5-yl)benzamide;cis-(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexan-1-amine;4-(1,3-oxazol-5-yl)benzoic acid;hydrochloride.

Molecular Properties

Compound NameN-[(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexyl]-4-(1,3-oxazol-5-yl)benzamide;cis-(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexan-1-amine;4-(1,3-oxazol-5-yl)benzoic acid;hydrochloride
PubChem CID160559334
Molecular FormulaC52H77ClN6O5
Molecular Weight901.68 g/mol
Exact Mass900.56
IUPAC NameN-[(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexyl]-4-(1,3-oxazol-5-yl)benzamide;cis-(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexan-1-amine;4-(1,3-oxazol-5-yl)benzoic acid;hydrochloride
SMILESCCCCC1CCCN(C[C@@H]2CCCC[C@H]2N)C1.CCCCC1CCCN(C[C@@H]2CCCC[C@H]2NC(=O)c2ccc(-c3cnco3)cc2)C1.Cl.O=C(O)c1ccc(-c2cnco2)cc1
InChIInChI=1S/C26H37N3O2.C16H32N2.C10H7NO3.ClH/c1-2-3-7-20-8-6-15-29(17-20)18-23-9-4-5-10-24(23)28-26(30)22-13-11-21(12-14-22)25-16-27-19-31-25;1-2-3-7-14-8-6-11-18(12-14)13-15-9-4-5-10-16(15)17;12-10(13)8-3-1-7(2-4-8)9-5-11-6-14-9;/h11-14,16,19-20,23-24H,2-10,15,17-18H2,1H3,(H,28,30);14-16H,2-13,17H2,1H3;1-6H,(H,12,13);1H/t20?,23-,24+;14?,15-,16+;;/m00../s1
InChIKeyAVOZRURZFPBKPD-DVRJOFSCSA-N
XLogP11.40
TPSA150.96 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.68
LogP ≤ 511.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexyl]-4-(1,3-oxazol-5-yl)benzamide;cis-(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexan-1-amine;4-(1,3-oxazol-5-yl)benzoic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexyl]-4-(1,3-oxazol-5-yl)benzamide;cis-(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexan-1-amine;4-(1,3-oxazol-5-yl)benzoic acid;hydrochloride?
The IUPAC name of N-[(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexyl]-4-(1,3-oxazol-5-yl)benzamide;cis-(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexan-1-amine;4-(1,3-oxazol-5-yl)benzoic acid;hydrochloride (CID 160559334) is N-[(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexyl]-4-(1,3-oxazol-5-yl)benzamide;cis-(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexan-1-amine;4-(1,3-oxazol-5-yl)benzoic acid;hydrochloride.
What is the SMILES notation for N-[(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexyl]-4-(1,3-oxazol-5-yl)benzamide;cis-(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexan-1-amine;4-(1,3-oxazol-5-yl)benzoic acid;hydrochloride?
The canonical SMILES for N-[(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexyl]-4-(1,3-oxazol-5-yl)benzamide;cis-(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexan-1-amine;4-(1,3-oxazol-5-yl)benzoic acid;hydrochloride is CCCCC1CCCN(C[C@@H]2CCCC[C@H]2N)C1.CCCCC1CCCN(C[C@@H]2CCCC[C@H]2NC(=O)c2ccc(-c3cnco3)cc2)C1.Cl.O=C(O)c1ccc(-c2cnco2)cc1.
What is the InChIKey of N-[(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexyl]-4-(1,3-oxazol-5-yl)benzamide;cis-(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexan-1-amine;4-(1,3-oxazol-5-yl)benzoic acid;hydrochloride?
The InChIKey is AVOZRURZFPBKPD-DVRJOFSCSA-N. The full InChI is InChI=1S/C26H37N3O2.C16H32N2.C10H7NO3.ClH/c1-2-3-7-20-8-6-15-29(17-20)18-23-9-4-5-10-24(23)28-26(30)22-13-11-21(12-14-22)25-16-27-19-31-25;1-2-3-7-14-8-6-11-18(12-14)13-15-9-4-5-10-16(15)17;12-10(13)8-3-1-7(2-4-8)9-5-11-6-14-9;/h11-14,16,19-20,23-24H,2-10,15,17-18H2,1H3,(H,28,30);14-16H,2-13,17H2,1H3;1-6H,(H,12,13);1H/t20?,23-,24+;14?,15-,16+;;/m00../s1.
What are the key properties of N-[(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexyl]-4-(1,3-oxazol-5-yl)benzamide;cis-(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexan-1-amine;4-(1,3-oxazol-5-yl)benzoic acid;hydrochloride?
N-[(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexyl]-4-(1,3-oxazol-5-yl)benzamide;cis-(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexan-1-amine;4-(1,3-oxazol-5-yl)benzoic acid;hydrochloride has a molecular weight of 901.68 g/mol, XLogP of 11.40, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexyl]-4-(1,3-oxazol-5-yl)benzamide;cis-(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexan-1-amine;4-(1,3-oxazol-5-yl)benzoic acid;hydrochloride is sourced from PubChem (CID 160559334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).